ID: ALA4450431
Chembl Id: CHEMBL4450431
PubChem CID: 155520998
Max Phase: Preclinical
Molecular Formula: C12H15N5O2
Molecular Weight: 261.29
Molecule Type: Unknown
Associated Items:
Canonical SMILES: N=C(N)c1ccc(NC(=O)N2CCCNC2=O)cc1
Standard InChI: InChI=1S/C12H15N5O2/c13-10(14)8-2-4-9(5-3-8)16-12(19)17-7-1-6-15-11(17)18/h2-5H,1,6-7H2,(H3,13,14)(H,15,18)(H,16,19)
Standard InChI Key: BLXVXZWUIZDGCE-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 261.29 | Molecular Weight (Monoisotopic): 261.1226 | AlogP: 0.92 | #Rotatable Bonds: 2 |
| Polar Surface Area: 111.31 | Molecular Species: BASE | HBA: 3 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.39 | CX Basic pKa: 11.40 | CX LogP: -0.47 | CX LogD: -2.62 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.47 | Np Likeness Score: -1.13 |
| 1. White GV, Edgar EV, Holmes DS, Lewell XQ, Liddle J, Polyakova O, Smith KJ, Thorpe JH, Walker AL, Wang Y, Young RJ, Hovnanian A.. (2019) Kallikrein 5 inhibitors identified through structure based drug design in search for a treatment for Netherton Syndrome., 29 (6): [PMID:30691925] [10.1016/j.bmcl.2019.01.020] |
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